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Chemical ID: 6023840

COc1ccc(cc1)C(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc(cc3)F)Cc4cccs4

Chemical ID:

6023840

Name [?]:

N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-4-methoxy-N-(tetrahydrofuran-2-ylmethyl)benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc(cc3)F)Cc4cccs4

InChi [?]:

InChI=1/C27H29FN2O4S/c1-33-23-12-8-21(9-13-23)27(32)30(17-24-4-2-14-34-24)19-26(31)29(18-25-5-3-15-35-25)16-20-6-10-22(28)11-7-20/h3,5-13,15,24H,2,4,14,16-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,33,14,32,24,28,5,7,25,27,4,8,16,34,22,12,30,18,23,6,26,3,13,31,19,9,29,21,11,20,10,2,17,35/E:(6,7)(8,9)(10,11)(12,13)/rA:35cCOCCCCCCCONCCCCCOCCONCCCCCCCFCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s13s16;s11;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s21;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉FN₂O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5945
Area:	672.797
Solvation:	-6.22546
Coulombic:	-55.2367

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	496.595
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.79
LogP (Chemaxon):	3.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value